Error with type information not consistent with number of types
Posted: Wed Jun 26, 2013 8:32 am
Hi all,
I'm running into this error when I am running calculations for a simple 2x2 CdS cell:
My POSCAR file is:
I am using a standard 4x4x4 Monkhorst-Pack kmesh, and this is my INCAR file:
Any idea where I may be going wrong? Thanks!
I'm running into this error when I am running calculations for a simple 2x2 CdS cell:
Code: Select all
POSCAR found type information on POSCAR Cd
ERROR: the type information is not consistent with the number of types
Code: Select all
Cd1 S1
1.0000000000
4.1364998817 0.0000000000 0.0000000000
-2.0682499409 3.5823139803 0.0000000000
0.0000000000 0.0000000000 6.7160000801
Cd S
2 2
Direct
0.333333343 0.666666687 0.000000000
0.666666627 0.333333313 0.500000000
0.333333343 0.666666687 0.377000004
0.666666627 0.333333313 0.876999974
Code: Select all
SYSTEM = GaN 0001 surface 2x2 Ga_T4
Electronic strcutre
PREC = high
ENCUT = 550 eV ; NELMIN = 2 ; NELMDL = -5
LREAL = .FALSE. real space projections
AMIX = 0.2
ALGO = fast
ISTART = 0
# LCHARG = .FALSE.
NBANDS = 68
GGA = PE
LORBIT = 11
Ionic Relaxation
NSW = 99 number of steps for IOM
IBRION = 2
ISIF = 3
PSTRESS= 0
DOS related values:
ISMEAR = 0 ; SIGMA = 0.01
EMIN = -15 ; EMAX = 15